Crystallography Open Database

Information card for entry 1505901

Preview

Coordinates	1505901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 O8
Calculated formula	C31 H34 O8
SMILES	O1[C@@H]2[C@H](c3cc(ccc3C(=C2[C@H]([C@H]1c1ccc(C)cc1)C(=O)OCC)O/C=C/C(=O)OCC)C)C(=O)OCC.O1[C@H]2[C@@H](c3cc(ccc3C(=C2[C@@H]([C@@H]1c1ccc(C)cc1)C(=O)OCC)O/C=C/C(=O)OCC)C)C(=O)OCC
Title of publication	A highly selective cascade approach to diverse aromatic ring systems from simple aromatic aldehydes and propiolates.
Authors of publication	Wang, Yan-Guang; Cui, Sun-Liang; Lin, Xu-Feng
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	6
Pages of publication	1241 - 1244
a	11.573 ± 0.003 Å
b	14.732 ± 0.004 Å
c	17.032 ± 0.005 Å
α	90°
β	98.886 ± 0.011°
γ	90°
Cell volume	2869 ± 1.4 Å³
Cell temperature	297.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505901.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505901.cif
47837	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505901 via cif-deposit CGI script.	1505901.cif